Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40206448

Structure

InChI Key RFNXXUAWWBQHAZ-UHFFFAOYSA-N
Smiles CN(C)c1ccc(cc1)C(c1ccco1)c1ccc(cc1)N(C)C
InChI
InChI=1S/C21H24N2O/c1-22(2)18-11-7-16(8-12-18)21(20-6-5-15-24-20)17-9-13-19(14-10-17)23(3)4/h5-15,21H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H24N2O1
Molecular Weight 320.19
AlogP 4.59
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 19.62
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 57751-98-1
NORMAN SUSDAT
PubChem 93788
ChemSpider 84653.0